(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 179118
• Molecular Formular: C15H12F3NO3S
• Molecular Mass: 343.3208896
• Monoisotopic Mass: 343.04899891
• SMILES: c1cccc(c1)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O/N=C(\C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C15H12F3NO3S/c1-11-7-9-13(10-8-11)23(20,21)22-19-14(15(16,17)18)12-5-3-2-4-6-12/h2-10H,1H3/b19-14-
• InChIKey: GRMIFAAVNPCQDY-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzenesulfonate
• Synonyms: 2,2,2-Trifluoro-1-phenyl-ethanone O-[(4-Methylphenyl)sulfonyl]oxime

Database IDs

• CAS Number: 40618-87-9
• PubChem SID: 164235028
• PubChem CID: 71752774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.938581
• LogD (pH = 7.4): 4.938581
• Log P: 4.938581
• Molar Refractivity: 79.2354 cm^3
• Polarizability: 30.237041 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethy Ether; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T792630

Intermediate in the synthesis of a diazirine photophore useful in photoaffinity labelling.